SCHEMBL3596162

SCHEMBL3596162

Cc1cc(C)c(-c2nnc(-c3cc(O)c(O)c([N+](=O)[O-])c3)o2)c(Cl)n1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.48
TTR P02766 2/20 0.38
GPR35 Q9HC97 4/20 0.37
HPGD P15428 3/20 0.36
SMN1; SMN2 Q16637 3/20 0.36
LMNA P02545 2/20 0.36
ALDH1A1 P00352 3/20 0.35
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
POLB P06746 2/20 0.35
KDM4E B2RXH2 1/20 0.35
CYP1A2 P05177 1/20 0.35
MAPT P10636 1/20 0.35
CYP2C9 P11712 1/20 0.35
ALOX15 P16050 1/20 0.35
ALOX12 P18054 1/20 0.35
MAPK1 P28482 1/20 0.35
RECQL P46063 1/20 0.35
PMP22 Q01453 1/20 0.35
HIF1A Q16665 1/20 0.35

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL3587377 0.85 COMT (0.50) COMTTTRGPR35HPGDSMN1; SMN2
SCHEMBL3594968 0.85 COMT (0.63) COMTTTRGPR35HPGDSMN1; SMN2
SCHEMBL3587972 0.84 COMT (0.56) COMTTTRHPGDSMN1; SMN2LMNA
SCHEMBL3592910 0.84 COMT (0.54) COMTTTRGPR35HPGDSMN1; SMN2
SCHEMBL3587950 0.83 COMT (0.44) COMTTTRGPR35HPGDALDH1A1
SCHEMBL3581517 0.83 COMT (0.46) COMTTTRGPR35HPGDSMN1; SMN2
SCHEMBL1448197 0.81 COMT (0.56) COMTTTRGPR35HPGDSMN1; SMN2
SCHEMBL3586774 0.80 COMT (0.41) COMTTTRGPR35HPGDALDH1A1
SCHEMBL27713236 0.80 COMT (0.43) COMTTTRGPR35HPGDSMN1; SMN2
SCHEMBL3592779 0.79 COMT (0.48) COMTTTRGPR35HPGDSMN1; SMN2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US disclosed
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2014-01-23 US disclosed
US-8536203-B2 Pharmaceutical compounds BIAL-PORTELA & CA, S.A. (PT) 2013-09-17 US disclosed
EP-2617713-A1 New Pharmaceutical Compounds BIAL - Portela & Ca., S.A. (PT) 2013-07-24 EP disclosed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US disclosed
EP-2027091-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - Portela & Ca., S.A. (PT) 2009-02-25 EP disclosed
WO-2007117165-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2007-10-18 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 COMT 10/4885TTR 2094/4885GPR35 428/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 COMT 10/4885TTR 2094/4885GPR35 428/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.